pyroxasulfone_CONF69_octanol

Title:	pyroxasulfone_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365830
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14F5N3O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyroxasulfone_CONF69_octanol
S	-0.777004	0.906141	-0.460550
F	-1.526748	-2.681071	-0.343409
F	-0.805287	-2.641427	-2.370588
F	-0.340562	-4.309243	-1.107560
F	4.457372	0.739154	-0.614744
F	3.876582	1.844994	1.149065
O	-3.302343	2.202272	2.093517
O	-1.435524	0.157706	-1.522779
O	0.226223	1.896694	-0.836624
O	3.040258	-0.130243	0.868648
N	-2.298538	1.445421	1.625009
N	2.843030	-2.065702	-0.452346
N	1.915318	-2.849945	-0.971019
C	-3.766268	3.152283	1.068216
C	-2.878590	2.837798	-0.152820
C	-2.040760	1.757285	0.427177
C	-0.070272	-0.236753	0.746363
C	-3.533552	4.546968	1.610797
C	-5.230686	2.861785	0.815069
C	0.921954	-1.123934	0.091808
C	0.760656	-2.304574	-0.655928
C	2.294656	-1.017517	0.185846
C	-0.482210	-2.981777	-1.119617
C	4.243374	-2.396616	-0.610778
C	3.423617	1.017723	0.204707
H	-2.277248	3.690606	-0.473082
H	-3.448095	2.488372	-1.016551
H	0.392578	0.371630	1.524583
H	-0.893291	-0.791955	1.193822
H	-2.476698	4.721717	1.817511
H	-3.858958	5.288303	0.880173
H	-4.098263	4.713934	2.529055
H	-5.616322	3.537332	0.050752
H	-5.378602	1.839578	0.463512
H	-5.825062	3.006611	1.718243
H	4.333522	-3.478273	-0.635615
H	4.636546	-1.982265	-1.536699
H	4.814403	-2.016908	0.231191
H	2.620092	1.481733	-0.368806

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O9	1.459141
S1	C17	1.806188
S1	C16	1.763401
S1	O8	1.456755
F2	C23	1.335658
F3	C23	1.336093
F4	C23	1.335056
F5	C25	1.348240
F6	C25	1.334678
O7	N11	1.341621
O7	C14	1.472749
O10	C25	1.380438
O10	C22	1.345138
N11	C16	1.264322
N12	C24	1.447608
N12	N13	1.320874
N12	C22	1.344134
N13	C21	1.315278
C14	C15	1.542012
C14	C18	1.514496
C14	C19	1.514263
C15	H26	1.091541
C15	C16	1.485215
C15	H27	1.092001
C17	C20	1.483255
C17	H28	1.090865
C17	H29	1.088958
C18	H30	1.090967
C18	H32	1.090859
C18	H31	1.090540
C19	H33	1.090532
C19	H35	1.090862
C19	H34	1.091045
C20	C22	1.380028
C20	C21	1.406782
C21	C23	1.489405
C24	H36	1.085691
C24	H38	1.085893
C24	H37	1.087934
C25	H39	1.090814

Solvation input


CPCM Dielectric	-0.03498390Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1828.41948669	Eh
Nuclear Repulsion	2707.37192214	Eh
Electronic Energy	-4535.79140883	Eh
One Electron Energy	-7903.58807037	Eh
Two Electron Energy	3367.79666154	Eh
Potential Energy	-3650.74921208	Eh
Kinetic Energy	1822.32972539	Eh
Virial Ratio	2.00334175
Dispersion correction	-0.021128641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.25043	21.22360	-0.02683
y	27.80441	-26.02726	1.77716
z	9.64183	-8.56505	1.07679
μ [Debye]			5.28210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41948669	Eh
Final Single Point Energy	-1828.44061533
CPCM Dielectric	-0.0349839	Eh
Nuclear Repulsion	2707.37192214	Eh
Dispersion correction	-0.021128641	Eh

Report data

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